Title : Solvent reaction coordinate for an SN2 reaction.

Pub. Date : 2020 Jul 14

PMID : 32668925






1 Functional Relationships(s)
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1 We study the prototypical SN2 reaction Cl- + CH3Cl CH3Cl + Cl- in water using quantum mechanics/molecular mechanics (QM/MM) computer simulations with transition path sampling and inertial likelihood maximization. Water solute carrier family 38 member 5 Homo sapiens